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ID: ALA5181027
Max Phase: Preclinical
Molecular Formula: C32H41NO4
Molecular Weight: 503.68
Associated Items:
Representations Canonical SMILES: C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
Standard InChI: InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,23-26,28,34,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/b27-22+/t17-,18+,23+,24-,25+,26+,28-,30+,31+,32-/m1/s1
Standard InChI Key: RHWUVEFQIICMCY-LWZBBKNSSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 503.68Molecular Weight (Monoisotopic): 503.3036AlogP: 5.71#Rotatable Bonds: 1Polar Surface Area: 78.79Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.76CX Basic pKa: CX LogP: 4.70CX LogD: 4.70Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.43Np Likeness Score: 2.10
References 1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH.. (2022) Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512., 85 (8.0): [PMID:35930265 ] [10.1021/acs.jnatprod.2c00473 ]
